Gaussian 09 GINC-KIMIK2025 CBGUSER 000121549 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 267.60369999999983 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,15,7,8,17,14,9,13,1,5,6,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClOO1O1NNCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s3s5s8;s7;s7;s8;s2s4s6;s6;s14;s14;s1s15;s16;s17s18;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27712.inp" -scrdir="/scratch/" chk=000121549.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 18 19 17 8 13 9 13 7 9 22 13 14 32 10 11 20 9 12 21 23 24 25 26 27 28 29 30 31 15 16 17 33 18 34 19 19 35 36 1.7211 1.4178 1.3759 1.2292 1.2249 1.444 1.3861 1.0161 1.3814 1.4134 1.0171 1.5232 1.5236 1.0967 1.522 1.5205 1.097 1.095 1.0958 1.0956 1.0955 1.0949 1.0958 1.0951 1.096 1.0944 1.3859 1.3859 1.3948 1.0874 1.3949 1.0801 1.3949 1.3949 1.0862 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 7 7 9 13 13 14 5 5 5 10 10 11 2 2 2 9 9 12 3 3 5 7 7 7 23 23 24 7 7 7 26 26 27 8 8 8 29 29 30 2 2 4 6 6 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 9 22 22 14 32 32 10 11 20 11 20 20 9 12 21 12 21 21 5 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 15 16 16 17 33 33 18 34 34 15 19 19 19 35 35 18 36 36 116.586 122.4952 118.1098 119.3012 128.0083 116.1637 115.828 110.3337 110.5508 108.147 111.2418 108.2065 108.2547 109.1998 108.245 108.6936 111.1488 110.6071 108.8817 124.9774 122.5034 112.5117 110.9619 111.2275 110.9913 108.1669 107.92 107.4219 110.7171 110.9739 111.3186 108.0364 107.4904 108.1617 110.6032 110.903 111.3198 106.9041 108.8672 108.0984 123.0011 109.2517 127.7473 119.4043 119.2921 121.3035 119.3509 120.4489 120.2001 119.35 124.9262 115.7238 120.0215 119.9839 119.9945 119.9912 120.0692 119.9396 120.0098 120.8027 119.1875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 13 13 13 8 8 9 9 9 22 22 22 7 7 22 22 14 14 32 32 13 13 32 32 5 5 5 11 11 11 20 20 20 5 5 5 10 10 10 20 20 20 2 2 12 12 21 21 2 2 2 9 9 9 21 21 21 6 6 16 16 6 6 15 15 14 14 33 33 14 14 34 34 1 1 15 15 16 16 35 35 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 13 13 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 12 21 4 6 10 11 20 10 11 20 3 8 3 8 2 4 2 4 15 16 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 5 3 5 3 5 29 30 31 29 30 31 29 30 31 17 33 17 33 18 34 18 34 1 19 1 19 19 35 19 35 18 36 18 36 17 36 17 36 60.0004 -178.8644 -60.7482 0.0017 179.9617 -88.3048 148.2204 29.8666 88.1465 -35.3283 -153.6822 0.0096 179.0278 -176.401 2.6172 179.9973 -0.0452 -0.0039 179.9536 179.9376 -0.0005 -0.0612 -179.9993 178.8415 -60.6947 58.8476 -58.0857 62.3781 -178.0796 60.7067 -178.8295 -59.2872 -58.055 -178.0217 61.4517 178.9968 59.0301 -61.4965 60.2332 -59.7335 179.7399 31.4421 -147.604 -87.91 93.0439 151.0146 -28.0315 58.3115 -60.1196 179.4812 178.2324 59.8012 -60.5979 -59.6846 -178.1158 61.485 -179.9443 0.0496 -0.0075 179.9864 179.9412 -0.0785 0.0043 179.9846 179.999 0.01 0.0051 -179.9839 -0.0036 179.9975 -179.9857 0.0154 -179.9985 0.0123 -0.0094 -179.9987 0.0062 179.9956 -179.9949 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 187 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 9696 LenP2D= 30566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.51D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00326 0.00436 0.00459 0.00472 0.01161 0.01313 0.01531 0.01729 0.01858 0.02042 0.02103 0.02156 0.02156 0.02157 0.02158 0.02180 0.02214 0.02222 0.02260 0.03488 0.04072 0.04228 0.04618 0.04784 0.05546 0.05646 0.05659 0.05689 0.05724 0.05793 0.05871 0.06260 0.08070 0.09454 0.13752 0.15809 0.15912 0.15980 0.15998 0.16001 0.16001 0.16002 0.16006 0.16011 0.16032 0.16041 0.16050 0.16074 0.16259 0.16947 0.17844 0.18441 0.19927 0.21024 0.22068 0.22156 0.23156 0.23703 0.24433 0.24955 0.25157 0.25740 0.26751 0.28039 0.29740 0.30119 0.30293 0.30824 0.33993 0.34038 0.34148 0.34168 0.34178 0.34188 0.34227 0.34241 0.34245 0.34297 0.34652 0.35117 0.35228 0.35277 0.35778 0.36665 0.38866 0.39200 0.42447 0.42935 0.43484 0.44797 0.45588 0.46408 0.46536 0.47220 0.48095 0.48899 0.50351 0.56865 0.67151 0.88290 0.91632 RFO step: Lambda=-4.23561734D-08. 1 2 3 0.00175267 0.00000197 0.00000000 0.00000114 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.44769 2.85445 2.64562 2.39950 2.38830 2.80091 2.59932 1.94666 2.61207 2.68603 1.93301 2.92494 2.91218 2.09039 2.94120 2.87506 2.09091 2.08891 2.09004 2.08492 2.08736 2.08623 2.09223 2.08423 2.08122 2.08579 2.68587 2.68361 2.65285 2.06978 2.66590 2.06177 2.66020 2.67187 2.06949 2.06534 2.03567 2.13257 2.08183 2.05817 2.23279 1.99961 2.05072 1.93552 1.90570 1.85490 1.95976 1.88626 1.91872 1.90466 1.85257 1.86138 1.96086 1.91703 1.96279 2.16330 2.12836 1.99134 1.92569 1.93372 1.92361 1.89039 1.88951 1.89992 1.94166 1.92193 1.93715 1.88995 1.89207 1.87925 1.92737 1.92530 1.91218 1.91988 1.90170 1.87656 2.17469 1.88836 2.22013 2.03904 2.14870 2.09543 2.07489 2.11071 2.09758 2.07913 2.09036 2.11369 2.06530 2.07994 2.13795 2.12576 2.07950 2.07792 2.05321 2.10961 2.12037 1.48770 -2.67854 -0.58220 -0.06311 3.07805 -1.38086 2.73390 0.66507 1.60133 -0.56709 -2.63592 -0.06049 3.10153 -3.04474 0.11728 3.12754 -0.01450 -0.00072 3.14042 -3.10423 0.04157 0.02370 -3.11369 3.08826 -1.10153 1.00242 -1.05761 1.03578 3.13974 1.06163 -3.12817 -1.02421 -1.02371 -3.11923 1.08469 3.10537 1.00985 -1.06941 1.00482 -1.09069 3.11323 1.80151 -1.36006 -0.24820 2.87342 -2.44689 0.67473 0.96773 -1.15821 3.06246 3.04818 0.92223 -1.14028 -1.06136 3.09588 1.03336 -3.13811 0.00485 -0.00059 -3.14081 3.13877 -0.00007 0.00150 -3.13734 3.14158 -0.00055 -0.00137 3.13968 -0.00134 -3.14093 3.13746 -0.00213 -3.14141 -0.00064 0.00073 3.14150 0.00024 -3.14053 3.13983 -0.00094 -0.00001 -0.00002 0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00004 0.00002 0.00008 -0.00008 0.00000 0.00000 0.00007 0.00000 0.00000 0.00001 0.00004 0.00001 0.00004 0.00008 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00008 -0.00005 0.00017 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00009 -0.00013 0.00002 0.00005 -0.00003 -0.00008 0.00009 -0.00002 -0.00006 0.00006 0.00002 0.00003 -0.00003 0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00008 -0.00001 -0.00003 -0.00001 0.00005 -0.00007 0.00002 0.00007 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00004 0.00000 -0.00005 -0.00001 -0.00005 0.00007 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00036 0.00029 0.00035 0.00012 -0.00041 -0.00226 -0.00234 -0.00228 -0.00170 -0.00178 -0.00172 0.00010 0.00018 -0.00047 -0.00040 -0.00014 -0.00069 -0.00021 -0.00076 0.00010 0.00007 0.00018 0.00015 0.00019 0.00020 0.00017 0.00032 0.00032 0.00029 0.00033 0.00033 0.00030 0.00025 0.00029 0.00028 0.00019 0.00023 0.00022 0.00013 0.00017 0.00016 0.00011 0.00004 0.00009 0.00002 0.00007 0.00000 0.00026 0.00019 0.00028 0.00018 0.00011 0.00020 0.00023 0.00016 0.00025 -0.00005 -0.00001 -0.00002 0.00002 0.00008 0.00009 0.00005 0.00006 -0.00002 -0.00001 -0.00006 -0.00005 -0.00003 0.00000 -0.00005 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00007 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00011 -0.00001 0.00000 0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00010 0.00000 -0.00004 -0.00001 -0.00004 0.00006 -0.00013 -0.00006 0.00010 0.00005 -0.00003 -0.00005 0.00002 0.00003 0.00002 0.00006 0.00002 -0.00002 -0.00005 -0.00004 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00005 -0.00004 0.00009 -0.00005 0.00007 -0.00008 0.00001 0.00004 -0.00006 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00030 -0.00023 -0.00036 0.00021 0.00024 -0.00121 -0.00121 -0.00122 -0.00089 -0.00090 -0.00091 0.00031 0.00026 0.00000 -0.00004 0.00039 0.00041 0.00016 0.00019 -0.00019 -0.00021 0.00004 0.00002 -0.00009 -0.00006 -0.00005 0.00001 0.00003 0.00004 -0.00008 -0.00005 -0.00005 0.00004 0.00008 0.00006 0.00001 0.00005 0.00003 0.00008 0.00012 0.00010 0.00085 0.00089 0.00092 0.00096 0.00084 0.00088 0.00124 0.00126 0.00133 0.00128 0.00130 0.00138 0.00141 0.00143 0.00150 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00008 0.00007 -0.00005 0.00004 0.00005 -0.00009 0.00003 -0.00004 0.00007 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00003 0.00002 0.00004 0.00001 0.00000 0.00002 0.00003 -0.00006 0.00017 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00019 -0.00013 -0.00003 0.00004 -0.00007 -0.00002 -0.00005 -0.00008 0.00004 0.00012 -0.00002 -0.00002 -0.00002 0.00004 0.00007 0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 0.00011 -0.00003 -0.00002 -0.00002 0.00006 -0.00004 -0.00004 0.00003 0.00008 -0.00010 0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00006 0.00007 -0.00002 0.00033 -0.00017 -0.00347 -0.00355 -0.00350 -0.00259 -0.00268 -0.00263 0.00041 0.00044 -0.00047 -0.00044 0.00025 -0.00027 -0.00005 -0.00057 -0.00009 -0.00014 0.00022 0.00017 0.00011 0.00014 0.00011 0.00033 0.00036 0.00033 0.00025 0.00028 0.00026 0.00030 0.00037 0.00034 0.00020 0.00027 0.00025 0.00022 0.00029 0.00026 0.00096 0.00093 0.00101 0.00098 0.00091 0.00088 0.00150 0.00145 0.00161 0.00146 0.00141 0.00158 0.00164 0.00158 0.00175 -0.00007 -0.00005 -0.00002 0.00000 0.00008 0.00013 0.00003 0.00008 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00006 -0.00005 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 3.44761 2.85453 2.64557 2.39954 2.38836 2.80083 2.59935 1.94663 2.61214 2.68601 1.93302 2.92494 2.91222 2.09039 2.94120 2.87509 2.09090 2.08890 2.09005 2.08495 2.08737 2.08627 2.09226 2.08424 2.08123 2.08577 2.68587 2.68362 2.65288 2.06979 2.66593 2.06178 2.66024 2.67188 2.06949 2.06536 2.03570 2.13251 2.08200 2.05817 2.23278 1.99957 2.05076 1.93549 1.90589 1.85478 1.95974 1.88630 1.91865 1.90464 1.85252 1.86130 1.96090 1.91715 1.96277 2.16327 2.12835 1.99138 1.92577 1.93375 1.92362 1.89036 1.88947 1.89988 1.94164 1.92190 1.93726 1.88992 1.89205 1.87923 1.92744 1.92526 1.91214 1.91991 1.90178 1.87646 2.17475 1.88832 2.22011 2.03905 2.14869 2.09544 2.07492 2.11071 2.09755 2.07912 2.09035 2.11371 2.06532 2.07997 2.13790 2.12574 2.07951 2.07793 2.05325 2.10958 2.12035 1.48776 -2.67847 -0.58222 -0.06278 3.07787 -1.38432 2.73035 0.66157 1.59874 -0.56977 -2.63855 -0.06008 3.10197 -3.04521 0.11684 3.12779 -0.01477 -0.00077 3.13985 -3.10431 0.04143 0.02392 -3.11352 3.08837 -1.10139 1.00254 -1.05729 1.03614 3.14007 1.06188 -3.12788 -1.02395 -1.02341 -3.11886 1.08504 3.10557 1.01013 -1.06916 1.00504 -1.09040 3.11349 1.80247 -1.35913 -0.24719 2.87440 -2.44598 0.67561 0.96923 -1.15677 3.06407 3.04964 0.92364 -1.13871 -1.05972 3.09746 1.03511 -3.13819 0.00481 -0.00061 -3.14080 3.13884 0.00006 0.00153 -3.13726 3.14157 -0.00055 -0.00141 3.13966 -0.00135 -3.14092 3.13740 -0.00218 -3.14138 -0.00061 0.00074 3.14151 0.00023 -3.14053 3.13981 -0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.007588 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.616789e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 18 19 17 8 13 9 13 7 9 22 13 14 32 10 11 20 9 12 21 23 24 25 26 27 28 29 30 31 15 16 17 33 18 34 19 19 35 36 1.8244 1.5105 1.4 1.2698 1.2638 1.4822 1.3755 1.0301 1.3822 1.4214 1.0229 1.5478 1.5411 1.1062 1.5564 1.5214 1.1065 1.1054 1.106 1.1033 1.1046 1.104 1.1072 1.1029 1.1013 1.1038 1.4213 1.4201 1.4038 1.0953 1.4107 1.091 1.4077 1.4139 1.0951 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 7 7 9 13 13 14 5 5 5 10 10 11 2 2 2 9 9 12 3 3 5 7 7 7 23 23 24 7 7 7 26 26 27 8 8 8 29 29 30 2 2 4 6 6 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 9 22 22 14 32 32 10 11 20 11 20 20 9 12 21 12 21 21 5 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 15 16 16 17 33 33 18 34 34 15 19 19 19 35 35 18 36 36 116.6356 122.1874 119.2799 117.9242 127.9292 114.5692 117.4975 110.8969 109.1883 106.2781 112.2862 108.0746 109.9347 109.1292 106.1445 106.6493 112.3489 109.8379 112.4595 123.9478 121.9463 114.0953 110.334 110.7942 110.2149 108.3111 108.2612 108.8573 111.2487 110.1188 110.9906 108.2861 108.4075 107.6731 110.4304 110.3114 109.5597 110.001 108.9593 107.5187 124.6007 108.1952 127.2041 116.8285 123.1115 120.0596 118.8824 120.9348 120.1827 119.1252 119.7688 121.1058 118.3327 119.1716 122.4956 121.7968 119.1468 119.0563 117.6403 120.8715 121.4881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 13 13 13 8 8 9 9 9 22 22 22 7 7 22 22 14 14 32 32 13 13 32 32 5 5 5 11 11 11 20 20 20 5 5 5 10 10 10 20 20 20 2 2 12 12 21 21 2 2 2 9 9 9 21 21 21 6 6 16 16 6 6 15 15 14 14 33 33 14 14 34 34 1 1 15 15 16 16 35 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 13 13 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 12 21 4 6 10 11 20 10 11 20 3 8 3 8 2 4 2 4 15 16 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 5 3 5 3 5 29 30 31 29 30 31 29 30 31 17 33 17 33 18 34 18 34 1 19 1 19 19 35 19 35 18 36 18 36 17 36 17 85.239 -153.4691 -33.3575 -3.6159 176.3591 -79.1173 156.6412 38.1058 91.7496 -32.4919 -151.0273 -3.4659 177.7047 -174.4508 6.7198 179.195 -0.8308 -0.0413 179.9328 -177.859 2.3817 1.358 -178.4013 176.9442 -63.1132 57.4347 -60.5967 59.3459 179.8938 60.8267 -179.2307 -58.6828 -58.6543 -178.7185 62.1483 177.9246 57.8604 -61.2728 57.5722 -62.4919 178.3748 103.2189 -77.9255 -14.2207 164.6348 -140.1962 38.6594 55.4471 -66.3608 175.4659 174.6478 52.8399 -65.3333 -60.8114 177.3806 59.2074 -179.8006 0.278 -0.0336 -179.9549 179.838 -0.0042 0.0862 -179.7561 179.9994 -0.0316 -0.0787 179.8903 -0.0769 -179.9621 179.7632 -0.122 -179.9897 -0.0367 0.0415 179.9945 0.0138 -179.9389 179.8991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.60369999999983 AuxInfo=1/0/N:10,11,12,18,19,16,15,7,8,17,14,9,13,1,5,6,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClOO1O1NNCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s3s5s8;s7;s7;s8;s2s4s6;s6;s14;s14;s1s15;s16;s17s18;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.312677 0.000000 8.721133 2.741344 0.000000 6.980364 2.286789 3.081688 0.000000 10.174616 3.559906 2.320776 3.396816 0.000000 5.118408 2.248253 4.030626 2.340993 5.213038 0.000000 10.943014 4.806220 2.874313 4.294055 1.444008 6.212115 0.000000 8.675516 1.417776 2.416224 2.688360 2.419365 3.563099 3.797051 0.000000 9.102032 2.397038 1.229248 2.769823 1.386146 4.111744 2.481371 1.521985 0.000000 10.532311 5.265541 3.493575 4.063120 2.435985 6.177163 1.523229 4.527334 3.270411 0.000000 12.402900 5.990402 4.243836 5.605633 2.439459 7.581484 1.523554 4.786949 3.695294 2.514569 0.000000 9.586724 2.381552 3.230690 4.181869 3.257329 4.614290 4.564080 1.520487 2.509616 5.616019 5.267278 0.000000 6.432421 1.375908 3.044335 1.224909 3.871850 1.381366 4.932815 2.376820 2.869302 4.979740 6.252542 3.667441 0.000000 3.986940 3.624905 5.053801 3.005092 6.226557 1.413432 7.069403 4.861260 5.236583 6.757435 8.485149 6.004471 2.512075 0.000000 2.703703 4.634033 6.155447 4.372288 7.514164 2.416986 8.367212 5.978694 6.435935 8.088437 9.799268 6.952431 3.733659 1.385856 0.000000 4.510933 4.282113 5.280895 2.848123 6.162350 2.415683 6.829322 5.271347 5.411734 6.234456 8.226449 6.611977 2.944596 1.385949 2.416064 0.000000 1.721107 5.938315 7.271476 5.331668 8.585391 3.691260 9.330107 7.234976 7.589913 8.867486 10.777512 8.289369 4.908553 2.400243 1.394838 2.789826 0.000000 4.000158 5.668018 6.547774 4.173925 7.431087 3.690474 7.980001 6.662411 6.743357 7.216492 9.370357 8.006022 4.338742 2.400364 2.789882 1.394899 2.416172 0.000000 2.703271 6.370909 7.440794 5.251478 8.549084 4.184904 9.158868 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74381 1.22405 0.97432 1.00991 1.08752 0.92343 1.78719 1.80079 1.80106 0.22798 0.22710 0.22761 0.73234 0.90276 0.90048 0.61158 0.89701 0.93247 1.13224 0.85942 0.94091 0.87785 1.01533 1.17329 1.28641 0.18520 0.34272 0.45807 1.13245 0.85923 0.97136 0.84010 1.15072 1.19497 1.06063 0.38400 0.40748 0.22292 1.13244 0.85924 0.96949 0.84577 1.25954 1.08804 1.06773 0.38860 0.25835 0.37950 1.15914 0.83112 0.82549 0.70274 1.07771 1.05214 0.99449 0.28548 0.26849 0.17031 1.15904 0.83120 0.81912 0.73470 0.96788 1.01142 1.17069 0.12205 0.21206 0.44330 1.17428 0.81423 0.73623 0.50437 0.86275 0.82516 0.93245 0.00624 0.01761 0.16582 1.17432 0.81400 0.74442 0.55504 0.71525 0.93637 0.94717 0.03002 0.08290 0.11919 1.17447 0.81404 0.79035 0.20837 0.81220 0.83798 0.86305 0.11721 0.09665 0.05469 1.17422 0.81430 0.72836 0.66801 0.92739 0.87741 0.92217 0.21499 0.13493 0.20530 1.17421 0.81429 0.72599 0.68706 0.87972 0.93266 0.91618 0.13635 0.24227 0.20769 1.17418 0.81425 0.72686 0.68826 0.91986 0.86931 0.94827 0.20007 0.14008 0.24174 1.17439 0.81426 0.79968 0.11604 0.86015 0.84187 0.81010 0.08724 0.08769 0.13696 1.17434 0.81405 0.77049 0.24330 0.86197 0.91033 0.83274 -0.12936 -0.16844 0.14899 1.17424 0.81406 0.74275 0.52881 0.90445 0.93134 0.83501 0.05452 0.22382 0.23735 1.17427 0.81407 0.75072 0.53433 0.96771 0.90089 0.79587 0.13238 0.07054 0.22768 1.17436 0.81399 0.75415 0.59277 0.82702 0.93755 0.83843 -0.05857 0.01969 0.22016 1.17439 0.81407 0.75700 0.52035 0.91636 0.93684 0.76756 -0.05693 0.15703 0.22659 1.17433 0.81410 0.75134 0.50228 0.94172 0.89826 0.80119 0.14199 0.00360 0.20340 0.51668 0.23578 0.52028 0.24933 0.50009 0.20702 0.51432 0.27960 0.51379 0.28745 0.51188 0.22639 0.51404 0.25509 0.51294 0.25914 0.51470 0.28210 0.51203 0.25021 0.50952 0.23711 0.51201 0.26903 0.49329 0.17847 0.51547 0.23062 0.51079 0.17755 0.51928 0.24355 0.51595 0.23071 3.4440 1.0022 2.9170 4.6232 -109.1120 -107.5499 -124.2478 1.9308 6.7454 0.8018 4.5246 6.0867 -10.6112 1.9308 6.7454 0.8018 234.5538 -1.0617 21.2480 17.3115 -29.1208 30.5633 36.2389 0.7688 4.4710 16.3445 -10426.9153 -1507.9091 -370.9795 182.7880 -124.2138 143.2210 -5.5191 -73.4831 12.8399 -1824.4232 -1814.8041 -319.1347 9.6454 -54.2692 22.7024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.60369999999983 AuxInfo=1/0/N:10,11,12,18,19,16,15,7,8,17,14,9,13,1,5,6,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClOO1O1NNCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s3s5s8;s7;s7;s8;s2s4s6;s6;s14;s14;s1s15;s16;s17s18;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.364704 0.000000 10.246746 3.364069 0.000000 7.124484 2.359401 4.566280 0.000000 9.353517 3.113068 2.335589 2.914310 0.000000 5.195396 2.253695 5.333475 2.370756 4.468115 0.000000 10.132786 4.451050 2.881986 4.120891 1.482178 5.588419 0.000000 8.833890 1.510511 2.475101 2.812982 2.462208 3.657911 3.872510 0.000000 9.458766 2.498983 1.269761 3.336157 1.375501 4.400488 2.502176 1.556418 0.000000 9.538575 4.719675 3.390207 4.592445 2.495824 5.494096 1.547809 4.567287 3.235213 0.000000 10.606257 5.452404 4.306200 4.457804 2.464383 6.288569 1.541060 4.875200 3.740362 2.565098 0.000000 9.603549 2.423711 2.842478 4.216230 3.772950 4.614666 5.046835 1.521416 2.556942 5.706830 6.160196 0.000000 6.527104 1.400001 4.310164 1.263836 3.257437 1.382249 4.521822 2.477450 3.230449 4.739719 5.206687 3.678867 0.000000 4.106559 3.641525 6.595433 3.022353 5.430465 1.421387 6.402838 4.966886 5.613137 6.198577 6.868203 6.000034 2.519190 0.000000 2.780350 4.631276 7.594077 4.417432 6.665297 2.421564 7.576827 6.074710 6.734689 7.179458 8.125610 6.932673 3.747491 1.421301 0.000000 4.635087 4.402174 7.119516 2.945440 5.531842 2.498473 6.400778 5.477864 6.014118 6.325365 6.540900 6.693340 3.048783 1.420107 2.461470 0.000000 1.824438 5.956398 8.866491 5.395148 7.748736 3.708148 8.563175 7.355554 7.966280 8.115487 8.942534 8.280207 4.942069 2.432756 1.403827 2.810701 0.000000 4.100864 5.791510 8.478767 4.306897 6.825054 3.766085 7.569802 6.888451 7.386639 7.391477 7.567071 8.092590 4.454384 2.440707 2.818670 1.410733 2.414023 0.000000 2.795346 6.478235 9.292185 5.389491 7.854064 4.267086 8.594542 7.741038 8.285240 8.241659 8.728755 8.823839 5.264233 2.847185 2.464906 2.468043 1.407719 1.413894 0.000000 11.063298 4.952209 2.572542 4.966994 2.083182 6.388877 1.106187 4.128299 2.629213 2.163742 2.181960 5.041183 5.276564 7.323946 8.475671 7.409712 9.528447 8.619435 9.626895 0.000000 9.010043 2.112727 3.278232 2.451213 2.614626 3.856096 4.073938 1.106463 2.194434 5.001263 4.754404 2.196630 2.549815 5.005760 6.239119 5.271257 7.424350 6.655872 7.639807 4.410906 0.000000 8.772471 2.953209 3.230459 2.039469 1.030129 3.940597 2.179792 2.548565 2.068885 3.069105 2.632890 4.027022 2.691555 4.760340 6.082025 4.692085 7.089391 5.971539 7.079627 2.979276 2.370656 0.000000 10.341883 5.818728 4.173537 5.628458 3.451478 6.545435 2.192421 5.609368 4.200734 1.105402 2.826380 6.688834 5.830214 7.170386 8.103964 7.229789 8.964864 8.204102 9.040244 2.508742 6.024857 4.039064 0.000000 8.636244 4.601286 4.092901 4.143108 2.790715 4.915705 2.198732 4.744769 3.669403 1.106000 2.823818 6.024938 4.327385 5.417654 6.370160 5.455065 7.201571 6.428070 7.258448 3.092640 5.095777 3.008680 1.792584 0.000000 9.398625 4.379629 2.856431 4.801088 2.736116 5.323984 2.189319 4.301979 2.986846 1.103290 3.517866 5.243090 4.662956 6.178567 7.043630 6.548636 8.087347 7.674560 8.399978 2.491796 4.959210 3.447718 1.789824 1.797019 0.000000 11.208660 5.682956 4.509572 4.625061 2.723568 6.691756 2.197454 4.881690 3.893490 3.528532 1.104583 6.088061 5.485854 7.321402 8.651510 6.937104 9.488996 7.995300 9.232412 2.523627 4.571796 2.812217 3.828833 3.846905 4.364292 0.000000 11.323653 6.432885 4.972070 5.500587 3.425467 7.219817 2.182670 5.870397 4.613598 2.799123 1.103988 7.095974 6.209079 7.743290 8.943608 7.394389 9.705006 8.333595 9.462709 2.537868 5.819433 3.701328 2.608967 3.148369 3.809916 1.790006 0.000000 9.828339 5.353447 4.891059 3.968501 2.748773 5.799491 2.196143 5.030840 4.120563 2.840843 1.107161 6.448991 4.830874 6.181149 7.438936 5.698383 8.139507 6.625509 7.814833 3.107620 4.823040 2.529002 3.211428 2.650208 3.844053 1.793950 1.785143 0.000000 9.308804 2.623861 3.922252 4.399275 4.610167 4.530336 5.974620 2.168556 3.513434 6.608394 7.000402 1.102927 3.770060 5.869462 6.716202 6.618464 8.049132 7.977145 8.637434 6.063380 2.551035 4.671213 7.632483 6.804683 6.161218 6.895921 7.987748 7.175674 0.000000 9.645265 2.714758 2.619600 4.817269 4.094054 4.850528 5.195765 2.165852 2.751450 5.614945 6.489634 1.101336 4.098984 6.271129 7.060748 7.115710 8.447432 8.500179 9.117613 5.108749 3.103973 4.519401 6.549085 5.998814 4.960299 6.557937 7.336361 6.831452 1.805638 0.000000 10.657359 3.396488 2.949764 4.858690 4.008843 5.600541 5.171610 2.158095 2.840483 6.041765 6.203111 1.103752 4.542279 6.955132 7.958994 7.528269 9.283920 8.932394 9.750451 4.976573 2.528115 4.357624 6.941771 6.498263 5.647485 5.970205 7.099963 6.633088 1.796037 1.778495 0.000000 5.168644 2.280033 5.332005 3.219557 4.910277 1.022902 6.027828 3.788705 4.582329 5.829415 6.913818 4.458928 2.032910 2.099826 2.560830 3.394375 3.959535 4.540269 4.795097 6.723482 4.208275 4.559074 6.875930 5.347619 5.467238 7.343736 7.818573 6.530501 4.309740 4.508705 5.524515 0.000000 2.896341 4.604077 7.528598 4.931507 6.934780 2.646370 7.871527 6.107638 6.803877 7.403858 8.599172 6.768640 4.025987 2.195505 1.095281 3.459689 2.171737 3.913849 3.450022 8.684905 6.429987 6.480062 8.337898 6.687954 7.104652 9.145278 9.413033 8.016475 6.513025 6.757919 7.843446 2.337684 0.000000 5.726088 4.164291 6.637450 2.231788 4.837982 2.749078 5.714442 4.985867 5.458171 5.850540 5.710424 6.305805 2.765738 2.178446 3.448056 1.091041 3.901727 2.184231 3.457878 6.723871 4.624365 3.910296 6.754574 5.043672 6.195574 6.008852 6.603726 4.860783 6.311695 6.838932 7.028363 3.758804 4.360952 0.000000 4.963473 6.520895 9.038771 4.738913 7.190579 4.658285 7.845359 7.471937 7.900851 7.754160 7.625245 8.748690 5.135856 3.430984 3.913794 2.166652 3.407804 1.095125 2.168503 8.918424 7.118109 6.279059 8.499239 6.775047 8.173089 7.997953 8.345400 6.613769 8.666563 9.232321 9.510669 5.509916 5.008966 2.507866 0.000000 2.931889 7.569699 10.350067 6.405914 8.854549 5.359702 9.531630 8.819702 9.340309 9.143359 9.577255 9.911887 6.343262 3.940089 3.452028 3.461738 2.180611 2.192686 1.092931 10.584521 8.689003 8.063730 9.885353 8.123462 9.344753 10.088920 10.261620 8.616297 9.712275 10.210197 10.831713 5.866362 4.346024 4.366963 2.516751 0.000000 0.5912528 0.1305541 0.1189962 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 216 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 9841 LenP2D= 30816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.51D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 216 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1299.18993743475 -1299.09521377474 0.094723660001 -1299.51427183857 -0.419058063825 -1299.54231284127 -0.028041002697 -1299.68016567581 -0.137852834546 -1299.68726769988 -0.007102024063 -1299.68831150527 -0.001043805392 -1299.68855965754 -0.000248152271 -1299.68858048477 -0.000020827234 -1299.68862164277 -0.000041157999 -1299.68862137355 0.000000269224 -1299.68862204348 -0.000000669932 -1299.68862215003 -0.000000106554 -1299.68862218821 -0.000000038174 -1299.68862219109 -0.000000002880 -1299.68862219114 -0.000000000053 -1299.68862219118 -0.000000000038 -1299.68862219114 0.000000000040 -1299.68862219 18 1.295661056171e+03 -6.079482596559e+03 1.971287931968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35497167e+00 3.94284971e-01 1.14761809e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040009968 0.017274516 -0.012175249 -0.023172488 0.031387134 -0.008506166 -0.011202303 -0.007690092 -0.046452919 0.014658545 -0.041238466 0.017827653 -0.006007984 0.018096294 -0.004447662 -0.004947911 0.012736175 -0.003523680 0.008149794 -0.011798023 -0.006666711 0.020973106 0.004030981 0.008302039 0.020574223 -0.008229499 0.043720706 -0.006959482 -0.007827736 -0.001180340 0.005297076 0.004429287 0.000578645 -0.003351611 0.008069168 -0.004212843 -0.021090534 0.016559224 -0.011199106 0.032718806 0.004762425 0.004566541 -0.012841099 0.015161673 -0.006510650 -0.000576875 -0.033229788 0.009443875 0.030142029 -0.012205258 0.008945574 -0.001353140 0.000645194 -0.000345112 -0.015369018 -0.013334192 0.000978582 -0.002577674 0.003390154 -0.005524927 0.001299964 -0.005268045 0.007163119 -0.000771521 0.000037036 0.005099067 0.003387113 -0.005344828 -0.003149267 0.000666176 -0.001318081 0.006868002 -0.004774403 0.001290435 -0.001985910 0.004027640 0.005394231 -0.001701015 0.002160926 -0.004510111 -0.002004685 0.000426986 -0.003098188 0.007633406 -0.001695228 0.003525359 0.004977102 -0.000275516 -0.000587573 -0.005704990 0.005223534 -0.001653465 0.002200293 0.003729967 0.004970049 -0.001602523 -0.001090087 0.005536621 -0.001905797 0.010404108 0.006284772 -0.000146830 0.000187252 -0.005204566 0.001468514 -0.005960401 -0.001042821 -0.000826732 0.046452919 0.012982606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1299.71565953781 -1299.71568888840 -0.000029350593 -1299.71578227859 -0.000093390192 -1299.71577774027 0.000004538326 -1299.71578302223 -0.000005281965 -1299.71578306918 -0.000000046946 -1299.71578310663 -0.000000037447 -1299.71578311120 -0.000000004576 -1299.71578311123 -0.000000000033 -1299.71578311126 -0.000000000028 -1299.71578311127 -0.000000000010 -1299.71578311 11 1.294388551212e+03 -6.044961444840e+03 1.954500875832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710742 -18.821915 -18.776804 -18.732611 -14.069828 -14.019837 -10.074546 -9.998061 -9.982813 -9.980158 -9.978943 -9.941466 -9.934945 -9.929372 -9.927005 -9.920675 -9.893854 -9.893197 -9.883290 -9.189769 -7.015567 -7.001777 -7.001443 -1.032828 -0.952755 -0.941267 -0.896470 -0.842473 -0.818161 -0.769899 -0.730432 -0.707196 -0.696410 -0.680683 -0.622571 -0.617969 -0.592883 -0.583155 -0.548411 -0.533227 -0.523251 -0.514372 -0.489952 -0.471368 -0.462353 -0.435477 -0.427873 -0.424373 -0.416906 -0.409763 -0.401411 -0.395526 -0.382476 -0.371105 -0.367245 -0.360386 -0.350995 -0.350205 -0.346131 -0.342476 -0.334866 -0.332813 -0.325967 -0.319310 -0.312070 -0.305863 -0.296513 -0.283252 -0.277859 -0.276975 -0.255445 -0.236538 -0.219659 -0.214305 -0.200639 -0.067757 -0.058679 -0.041826 -0.024335 -0.016987 0.043424 0.065917 0.072021 0.083079 0.090783 0.094133 0.102335 0.111881 0.117832 0.124011 0.125100 0.131017 0.136462 0.142924 0.149198 0.150193 0.160907 0.167458 0.171375 0.174689 0.178261 0.181811 0.185225 0.189466 0.193919 0.201661 0.204240 0.210976 0.232920 0.245014 0.249161 0.258945 0.259493 0.265164 0.269174 0.277365 0.284846 0.291968 0.294516 0.295986 0.303450 0.311729 0.315038 0.324272 0.330608 0.338880 0.340207 0.344611 0.352310 0.354830 0.365496 0.369545 0.377204 0.386324 0.390915 0.393624 0.397161 0.405067 0.410200 0.425931 0.438620 0.448961 0.457935 0.461783 0.476880 0.490265 0.496594 0.500793 0.514205 0.535456 0.549949 0.560432 0.588856 0.595317 0.600544 0.608383 0.632225 0.634875 0.662235 0.679333 0.687867 0.701461 0.718300 0.737242 0.762620 0.777700 0.784038 0.806641 0.821993 0.831108 0.857274 0.862266 0.871455 0.880507 0.900383 0.911191 0.929217 0.943242 0.949060 0.958030 0.972261 0.991734 1.010437 1.017266 1.022491 1.045767 1.051231 1.076587 1.080581 1.099365 1.103365 1.110759 1.120777 1.131554 1.154174 1.175680 1.199118 1.228667 1.256786 1.270919 1.303106 1.318398 1.352312 1.417660 1.450601 1.470933 1.672012 1.700150 1.765775 5.867389 5.900052 5.901904 8.800071 22.250320 22.362896 22.430052 22.507643 22.509274 22.539984 22.559606 22.621011 22.629242 22.630961 22.634750 22.657695 22.751806 31.470033 31.511780 41.511437 41.518373 41.563474 217.702002 137.016885 29.115845 29.117383 29.117689 22.044384 22.044739 15.958956 15.957377 15.957326 15.956619 15.958632 15.960719 15.953830 15.955803 15.955050 15.954516 15.955707 15.956584 15.956741 21.398069 20.479007 20.497561 20.497575 2.395538 2.667915 2.566214 2.044518 2.080352 1.953101 2.256433 1.630926 1.601873 1.614072 2.005608 1.351596 1.682497 1.598918 1.499789 1.716820 1.651393 1.541056 1.589154 1.575155 1.327238 1.412385 1.596866 1.417460 1.478802 1.787494 1.524345 1.130508 1.654332 1.425185 1.349027 1.239440 1.667458 1.445684 1.473685 1.064155 1.577428 1.577647 1.393506 1.543788 1.670953 1.557109 1.321153 1.341074 1.645074 2.359239 2.396361 2.460280 1.605863 1.690656 1.942265 2.327891 1.816939 1.501209 2.258979 2.651011 2.164315 1.449118 2.547638 1.509115 1.790889 1.211069 1.463810 1.431517 1.214324 1.144976 1.386074 1.304564 1.630362 1.239317 1.753510 1.387523 1.083577 1.249604 1.273560 1.344410 1.776368 1.320150 1.248753 1.205841 1.174470 1.187202 1.405589 1.378282 1.434748 1.361265 1.925294 1.466853 1.457730 1.405551 1.516609 1.619936 1.370205 1.593508 1.387388 1.665471 1.667048 1.587550 1.634406 1.435753 1.472827 1.601237 1.523812 1.815722 1.654634 2.015669 1.777714 1.963575 1.909673 2.003238 1.641260 1.873148 2.378865 1.883495 2.257912 2.408213 2.349018 2.125602 1.902147 1.738324 2.308358 2.243089 2.511469 2.284330 2.493178 3.083176 2.326143 2.313659 2.187860 2.773089 2.488485 2.115224 2.200196 2.814559 2.345376 2.980334 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97462 1.01035 1.08822 0.93011 1.78822 1.80268 1.79662 0.22847 0.22753 0.22802 0.73801 0.92004 0.84279 0.68910 0.97036 0.85670 1.13240 0.85928 0.94914 0.90504 1.03452 1.16080 1.21784 0.25796 0.35945 0.42303 1.13252 0.85919 0.97291 0.85776 1.06943 1.27576 1.03103 0.33431 0.43509 0.29745 1.13249 0.85923 0.96685 0.86694 1.23642 1.10532 1.05159 0.41060 0.35991 0.32183 1.15920 0.83107 0.82736 0.72972 1.06236 0.96926 1.07167 0.31463 0.09398 0.32186 1.15907 0.83119 0.82068 0.73861 0.98194 1.07254 1.08468 0.14260 0.30299 0.32582 1.17438 0.81422 0.73593 0.52999 0.88805 0.82436 0.86849 0.13995 0.03275 0.01700 1.17449 0.81391 0.74580 0.61083 0.68103 0.92198 0.93008 0.02088 0.08598 0.13974 1.17453 0.81415 0.78835 0.23705 0.81931 0.86129 0.80629 0.11064 0.06563 0.08969 1.17426 0.81434 0.72678 0.68362 0.90698 0.91932 0.87964 0.19441 0.21702 0.15603 1.17424 0.81432 0.72434 0.70104 0.92157 0.89421 0.89527 0.22028 0.17811 0.18598 1.17420 0.81432 0.72562 0.70418 0.93039 0.84987 0.94788 0.19797 0.13080 0.22944 1.17450 0.81431 0.80048 0.14092 0.84291 0.80960 0.81909 0.09428 0.10496 0.11219 1.17440 0.81412 0.76779 0.29662 0.84120 0.84092 0.88553 -0.07853 -0.00744 -0.04010 1.17430 0.81409 0.74462 0.54945 0.88387 0.88071 0.87787 0.07129 0.21970 0.21807 1.17433 0.81412 0.75051 0.55077 0.94093 0.83888 0.85187 0.14338 0.12687 0.17671 1.17451 0.81398 0.75296 0.62710 0.79650 0.89638 0.83768 -0.02272 0.08349 0.08477 1.17442 0.81412 0.75745 0.52895 0.88965 0.85801 0.85346 -0.04090 0.17432 0.17609 1.17437 0.81413 0.75221 0.52636 0.92326 0.85702 0.84121 0.14835 0.13323 0.08410 0.51308 0.24454 0.51134 0.23256 0.47910 0.17033 0.50991 0.27984 0.50951 0.28740 0.50923 0.23650 0.50986 0.25956 0.50948 0.26901 0.50937 0.28056 0.50862 0.27028 0.50525 0.23930 0.50604 0.26908 0.48800 0.17041 0.51071 0.23362 0.50642 0.19024 0.51432 0.25136 0.51091 0.22947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.059684 -0.299461 -0.265450 -0.311184 -0.381117 -0.460123 -0.025135 -0.124736 0.233075 -0.672395 -0.709349 -0.704654 0.286768 0.505483 -0.433962 -0.368383 -0.044653 -0.185588 -0.254243 0.242378 0.256096 0.350567 0.210248 0.203095 0.254274 0.230580 0.221512 0.210069 0.221101 0.255447 0.224880 0.341597 0.255667 0.303343 0.234320 0.259618 0.00000 -2.55564870e-01 -4.06103807e-01 7.78792155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6496 -1.0322 1.9795 2.3250 -135.0136 -111.2096 -122.2167 -7.3110 5.7439 -0.5702 -12.2003 11.6037 0.5966 -7.3110 5.7439 -0.5702 20.0508 27.3822 4.9521 -3.7201 -52.2207 63.2907 -11.7023 1.0587 18.5699 41.6162 -9582.4680 -1859.7169 -760.7993 -619.4901 40.3114 -408.2671 41.2391 -1.0318 35.7945 -1719.2688 -1681.1501 -426.2331 36.4288 -13.0699 -159.3321 0 -1299.7157831 4.251E-9 1.65E-5 -9.0706158,8.6270629,0.4435528,-5.4355151,4.2704714,-0.4239316 C01 [X(C13H17Cl1N2O3)] -0.2555649 -0.4061038 0.7787922 @ 0.000005938 0.000004078 0.000008988 0.000011852 0.000048667 -0.000010895 0.000026110 0.000009256 -0.000026858 -0.000016728 0.000020404 0.000019939 -0.000017385 -0.000039481 -0.000000819 -0.000022849 -0.000004616 -0.000008967 -0.000015311 0.000026395 0.000000327 0.000011260 -0.000045825 -0.000007975 -0.000026827 0.000006048 0.000051392 -0.000004115 -0.000012775 0.000005081 0.000000591 0.000008745 -0.000011849 -0.000002377 0.000016722 0.000020008 0.000036435 -0.000083564 0.000009585 0.000000971 0.000017882 0.000001588 0.000014124 0.000005522 0.000009847 0.000011474 0.000005484 -0.000005821 -0.000026415 0.000002632 -0.000015718 -0.000003887 -0.000012844 0.000011419 0.000007542 0.000003690 0.000005908 0.000006621 -0.000002684 -0.000007950 -0.000017674 0.000017569 -0.000001108 0.000007025 0.000013991 -0.000030676 -0.000004379 0.000001670 -0.000010451 -0.000001917 -0.000001851 -0.000001049 0.000002627 0.000003614 -0.000004316 0.000005095 -0.000003413 0.000002756 0.000004727 -0.000003274 -0.000007658 -0.000002541 -0.000008499 0.000000646 0.000003276 0.000003478 0.000010099 -0.000004758 -0.000003385 -0.000001890 0.000006722 -0.000009003 -0.000017094 0.000004401 0.000012298 0.000002879 -0.000003510 0.000003685 0.000002148 0.000007399 0.000002257 0.000005131 0.000000972 -0.000000356 0.000000472 -0.000004487 -0.000002514 0.000002880 267.60369999999983 AuxInfo=1/0/N:10,11,12,18,19,16,15,7,8,17,14,9,13,1,5,6,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClOO1O1NNCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s3s5s8;s7;s7;s8;s2s4s6;s6;s14;s14;s1s15;s16;s17s18;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000121549 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H17ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.60369999999983 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,15,7,8,17,14,9,13,1,5,6,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClOO1O1NNCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s3s5s8;s7;s7;s8;s2s4s6;s6;s14;s14;s1s15;s16;s17s18;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21568.inp" -scrdir="/scratch/" chk=000121549-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000049 0.093629 0.028688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.083572e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.3561888697 232 536 232 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.60369999999983 AuxInfo=1/0/N:10,11,12,18,19,16,15,7,8,17,14,9,13,1,5,6,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClOO1O1NNCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s3s5s8;s7;s7;s8;s2s4s6;s6;s14;s14;s1s15;s16;s17s18;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.364704 0.000000 10.246746 3.364069 0.000000 7.124485 2.359402 4.566280 0.000000 9.353517 3.113068 2.335590 2.914310 0.000000 5.195395 2.253695 5.333475 2.370757 4.468115 0.000000 10.132786 4.451050 2.881986 4.120891 1.482178 5.588419 0.000000 8.833890 1.510511 2.475101 2.812982 2.462209 3.657912 3.872510 0.000000 9.458767 2.498983 1.269761 3.336157 1.375501 4.400489 2.502176 1.556419 0.000000 9.538574 4.719675 3.390208 4.592445 2.495824 5.494096 1.547809 4.567287 3.235212 0.000000 10.606256 5.452404 4.306200 4.457803 2.464383 6.288570 1.541060 4.875200 3.740362 2.565098 0.000000 9.603549 2.423711 2.842478 4.216231 3.772950 4.614666 5.046835 1.521416 2.556943 5.706830 6.160196 0.000000 6.527104 1.400001 4.310164 1.263836 3.257437 1.382250 4.521821 2.477449 3.230449 4.739718 5.206686 3.678867 0.000000 4.106560 3.641524 6.595432 3.022353 5.430465 1.421387 6.402837 4.966886 5.613136 6.198577 6.868202 6.000033 2.519190 0.000000 2.780350 4.631276 7.594077 4.417433 6.665297 2.421564 7.576828 6.074710 6.734689 7.179458 8.125610 6.932673 3.747492 1.421301 0.000000 4.635087 4.402174 7.119516 2.945440 5.531842 2.498472 6.400778 5.477864 6.014119 6.325365 6.540900 6.693340 3.048784 1.420107 2.461470 0.000000 1.824438 5.956398 8.866491 5.395149 7.748736 3.708148 8.563175 7.355554 7.966281 8.115487 8.942534 8.280207 4.942070 2.432757 1.403828 2.810701 0.000000 4.100864 5.791510 8.478767 4.306897 6.825055 3.766085 7.569802 6.888451 7.386639 7.391477 7.567071 8.092590 4.454384 2.440708 2.818670 1.410733 2.414024 0.000000 2.795346 6.478235 9.292186 5.389491 7.854064 4.267085 8.594543 7.741039 8.285241 8.241660 8.728755 8.823839 5.264234 2.847186 2.464906 2.468043 1.407719 1.413895 0.000000 11.063297 4.952209 2.572542 4.966994 2.083181 6.388876 1.106187 4.128299 2.629212 2.163742 2.181960 5.041182 5.276564 7.323945 8.475670 7.409712 9.528447 8.619434 9.626895 0.000000 9.010043 2.112727 3.278232 2.451213 2.614626 3.856097 4.073938 1.106463 2.194434 5.001263 4.754405 2.196630 2.549815 5.005759 6.239119 5.271257 7.424351 6.655872 7.639807 4.410906 0.000000 8.772471 2.953210 3.230459 2.039468 1.030129 3.940597 2.179792 2.548566 2.068885 3.069105 2.632890 4.027023 2.691554 4.760339 6.082025 4.692085 7.089391 5.971538 7.079627 2.979276 2.370657 0.000000 10.341883 5.818729 4.173537 5.628459 3.451479 6.545436 2.192422 5.609369 4.200734 1.105402 2.826381 6.688834 5.830214 7.170386 8.103964 7.229789 8.964864 8.204102 9.040245 2.508743 6.024857 4.039065 0.000000 8.636244 4.601287 4.092902 4.143108 2.790715 4.915705 2.198732 4.744769 3.669403 1.105999 2.823819 6.024938 4.327385 5.417654 6.370160 5.455065 7.201571 6.428070 7.258448 3.092640 5.095778 3.008681 1.792584 0.000000 9.398624 4.379628 2.856431 4.801088 2.736115 5.323983 2.189319 4.301979 2.986846 1.103291 3.517866 5.243090 4.662956 6.178567 7.043630 6.548635 8.087347 7.674560 8.399979 2.491796 4.959210 3.447718 1.789825 1.797019 0.000000 11.208660 5.682957 4.509573 4.625061 2.723568 6.691756 2.197454 4.881691 3.893490 3.528532 1.104583 6.088062 5.485854 7.321402 8.651511 6.937105 9.488997 7.995300 9.232413 2.523628 4.571796 2.812217 3.828833 3.846906 4.364292 0.000000 11.323652 6.432885 4.972070 5.500587 3.425466 7.219817 2.182669 5.870397 4.613598 2.799123 1.103988 7.095974 6.209079 7.743290 8.943608 7.394389 9.705006 8.333595 9.462709 2.537868 5.819434 3.701328 2.608967 3.148369 3.809916 1.790007 0.000000 9.828339 5.353448 4.891060 3.968500 2.748773 5.799491 2.196144 5.030840 4.120563 2.840843 1.107161 6.448991 4.830874 6.181149 7.438936 5.698384 8.139508 6.625509 7.814834 3.107620 4.823041 2.529002 3.211429 2.650208 3.844053 1.793950 1.785143 0.000000 9.308804 2.623860 3.922251 4.399275 4.610167 4.530336 5.974620 2.168556 3.513434 6.608393 7.000401 1.102926 3.770060 5.869461 6.716202 6.618464 8.049132 7.977145 8.637434 6.063379 2.551034 4.671213 7.632483 6.804682 6.161217 6.895920 7.987747 7.175673 0.000000 9.645265 2.714758 2.619600 4.817270 4.094054 4.850529 5.195765 2.165852 2.751450 5.614945 6.489634 1.101336 4.098984 6.271129 7.060748 7.115710 8.447432 8.500179 9.117613 5.108748 3.103973 4.519402 6.549086 5.998814 4.960299 6.557938 7.336361 6.831453 1.805638 0.000000 10.657359 3.396489 2.949764 4.858690 4.008843 5.600542 5.171610 2.158095 2.840483 6.041765 6.203111 1.103753 4.542279 6.955132 7.958994 7.528269 9.283920 8.932394 9.750451 4.976572 2.528115 4.357624 6.941771 6.498263 5.647485 5.970205 7.099963 6.633088 1.796037 1.778495 0.000000 5.168644 2.280032 5.332005 3.219557 4.910277 1.022902 6.027827 3.788704 4.582329 5.829415 6.913818 4.458927 2.032911 2.099826 2.560830 3.394374 3.959536 4.540269 4.795097 6.723482 4.208275 4.559073 6.875930 5.347619 5.467238 7.343736 7.818572 6.530500 4.309740 4.508705 5.524515 0.000000 2.896341 4.604077 7.528598 4.931508 6.934780 2.646370 7.871528 6.107638 6.803878 7.403858 8.599172 6.768640 4.025988 2.195506 1.095281 3.459689 2.171737 3.913849 3.450022 8.684904 6.429988 6.480062 8.337898 6.687954 7.104651 9.145278 9.413033 8.016475 6.513025 6.757920 7.843447 2.337685 0.000000 5.726088 4.164291 6.637450 2.231788 4.837982 2.749078 5.714443 4.985867 5.458171 5.850540 5.710425 6.305805 2.765738 2.178446 3.448056 1.091041 3.901727 2.184231 3.457878 6.723872 4.624365 3.910296 6.754574 5.043673 6.195574 6.008853 6.603727 4.860783 6.311695 6.838932 7.028364 3.758803 4.360951 0.000000 4.963474 6.520895 9.038771 4.738912 7.190578 4.658285 7.845359 7.471936 7.900851 7.754160 7.625245 8.748690 5.135855 3.430984 3.913794 2.166651 3.407804 1.095125 2.168503 8.918424 7.118109 6.279059 8.499239 6.775047 8.173089 7.997953 8.345400 6.613769 8.666563 9.232321 9.510668 5.509915 5.008966 2.507865 0.000000 2.931889 7.569699 10.350067 6.405914 8.854550 5.359701 9.531630 8.819702 9.340309 9.143359 9.577256 9.911887 6.343263 3.940090 3.452028 3.461738 2.180611 2.192686 1.092931 10.584521 8.689004 8.063730 9.885354 8.123463 9.344753 10.088921 10.261620 8.616297 9.712275 10.210197 10.831713 5.866362 4.346024 4.366962 2.516751 0.000000 C13H17ClN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.60369999999983 AuxInfo=1/0/N:10,11,12,18,19,16,15,7,8,17,14,9,13,1,5,6,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClOO1O1NNCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s3s5s8;s7;s7;s8;s2s4s6;s6;s14;s14;s1s15;s16;s17s18;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5912528 0.1305541 0.1189962 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 9841 LenP2D= 30816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.51D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1299.24452771077 -1299.00914049252 0.235387218255 -1299.48630469366 -0.477164201139 -1299.33407465310 0.152230040559 -1299.67925962493 -0.345184971830 -1299.70997816147 -0.030718536541 -1299.71467309020 -0.004694928725 -1299.71567769144 -0.001004601238 -1299.71574263591 -0.000064944471 -1299.71575564285 -0.000013006943 -1299.71577607852 -0.000020435670 -1299.71577567110 0.000000407420 -1299.71577661430 -0.000000943204 -1299.71577674750 -0.000000133196 -1299.71577678969 -0.000000042186 -1299.71577679493 -0.000000005241 -1299.71577679550 -0.000000000575 -1299.71577679553 -0.000000000030 -1299.71577679553 0.000000000001 -1299.71577680 19 1.294388555792e+03 -6.044961402793e+03 1.954500881336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605190. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.93D+02 9.67D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 9.11D+01 2.01D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 3.87D-01 9.92D-02. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.68D-04 2.16D-03. 74 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.30D-08 2.35D-05. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.70D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 9.06D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.247 -17.740 165.565 -13.061 -24.445 130.357 390.527 -38.606 292.134 -25.823 -88.632 244.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2538.700S 2017-08-28T01:55:50.000+02:00 -100.71075 -18.82192 -18.77680 -18.73261 -14.06983 -14.01982 -10.07454 -9.99805 -9.98282 -9.98016 -9.97894 -9.94147 -9.93495 -9.92937 -9.92700 -9.92067 -9.89385 -9.89320 -9.88329 -9.18977 -7.01557 -7.00178 -7.00144 -1.03283 -0.95276 -0.94127 -0.89647 -0.84247 -0.81816 -0.76990 -0.73043 -0.70719 -0.69641 -0.68068 -0.62258 -0.61797 -0.59288 -0.58315 -0.54841 -0.53323 -0.52325 -0.51437 -0.48995 -0.47137 -0.46235 -0.43547 -0.42787 -0.42437 -0.41690 -0.40976 -0.40141 -0.39552 -0.38247 -0.37111 -0.36724 -0.36039 -0.35100 -0.35020 -0.34614 -0.34248 -0.33486 -0.33282 -0.32597 -0.31931 -0.31207 -0.30587 -0.29652 -0.28325 -0.27786 -0.27697 -0.25544 -0.23654 -0.21965 -0.21430 -0.20064 -0.06776 -0.05868 -0.04182 -0.02434 -0.01699 0.04342 0.06592 0.07202 0.08308 0.09078 0.09413 0.10234 0.11187 0.11784 0.12400 0.12509 0.13102 0.13646 0.14294 0.14920 0.15020 0.16091 0.16746 0.17139 0.17470 0.17829 0.18181 0.18523 0.18946 0.19391 0.20165 0.20423 0.21099 0.23294 0.24501 0.24919 0.25893 0.25949 0.26517 0.26920 0.27737 0.28485 0.29201 0.29453 0.29601 0.30346 0.31173 0.31498 0.32428 0.33064 0.33887 0.34020 0.34461 0.35233 0.35482 0.36548 0.36954 0.37722 0.38633 0.39091 0.39364 0.39713 0.40510 0.41021 0.42592 0.43864 0.44900 0.45792 0.46182 0.47689 0.49027 0.49661 0.50080 0.51422 0.53548 0.54995 0.56042 0.58888 0.59534 0.60059 0.60838 0.63224 0.63490 0.66224 0.67935 0.68786 0.70148 0.71830 0.73724 0.76260 0.77769 0.78403 0.80665 0.82200 0.83115 0.85729 0.86229 0.87148 0.88051 0.90039 0.91120 0.92921 0.94324 0.94906 0.95802 0.97226 0.99173 1.01049 1.01727 1.02252 1.04577 1.05122 1.07660 1.08058 1.09936 1.10336 1.11074 1.12077 1.13155 1.15416 1.17566 1.19912 1.22867 1.25678 1.27091 1.30311 1.31839 1.35230 1.41768 1.45062 1.47094 1.67203 1.70014 1.76576 5.86735 5.90002 5.90189 8.80005 22.25032 22.36290 22.43006 22.50764 22.50927 22.53998 22.55961 22.62101 22.62924 22.63096 22.63475 22.65769 22.75181 31.47003 31.51179 41.51143 41.51838 41.56347 217.70200 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.059710 -0.299461 -0.265501 -0.311227 -0.381202 -0.460205 -0.025178 -0.124772 0.233285 -0.672403 -0.709358 -0.704620 0.286998 0.505292 -0.433967 -0.368310 -0.044560 -0.185571 -0.254301 0.242408 0.256077 0.350559 0.210254 0.203099 0.254275 0.230573 0.221497 0.210059 0.221108 0.255445 0.224875 0.341603 0.255686 0.303303 0.234304 0.259647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N N C C C C C C C C C C C C C -0.059710 -0.299461 -0.265501 -0.311227 -0.030643 -0.118603 0.217230 0.131305 0.233285 -0.004774 -0.047230 -0.003191 0.286998 0.505292 -0.178281 -0.065008 -0.044560 0.048733 0.005346 0.00000 -2.98432953e-01 4.54964471e-01 -7.35278641e-01 2.48247308e+02 -1.77400119e+01 1.65564598e+02 -1.30612684e+01 -2.44447129e+01 1.30357118e+02 -14.0402 -3.4287 -0.0020 -0.0013 -0.0012 2.5332 15.1189 17.3313 33.0149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2479 17.2915 32.9968 57.2287 69.6250 77.4023 99.3814 107.4011 143.1207 171.1320 183.4466 189.9697 204.5796 208.5106 240.4245 250.1075 260.3820 275.4479 299.9702 340.1055 353.9261 371.7629 405.4802 411.2328 438.9226 449.4990 494.6073 560.0413 579.4553 636.0332 651.8454 666.8791 684.1650 700.3559 708.2827 732.7991 750.1821 789.5619 813.3929 837.3770 864.0814 870.8571 876.8268 909.1381 920.6254 944.0665 958.1104 979.2848 987.6961 1001.9497 1014.5352 1072.3768 1074.0495 1097.9890 1137.1303 1143.6644 1165.0601 1175.1887 1180.4519 1182.4200 1230.8865 1248.8929 1306.4390 1309.9061 1311.4305 1328.9726 1349.1698 1377.2996 1377.6930 1394.5883 1395.3846 1414.5410 1455.3178 1462.4849 1464.5762 1467.1070 1474.1836 1475.1833 1486.7827 1508.2930 1522.2237 1588.3013 1610.4962 1619.4276 1646.7667 2977.4773 2981.8154 3007.9958 3017.6147 3024.2982 3071.1377 3081.4799 3091.7454 3096.9155 3105.2593 3123.2981 3146.1613 3148.2952 3180.5648 3198.3240 3416.1765 3538.5028 2.9779 5.6817 4.6272 5.5263 6.0818 5.2963 6.3845 4.3978 3.7915 2.3899 4.6304 1.6214 1.2004 2.7183 1.9333 2.2223 2.7814 4.4608 4.5423 4.8980 3.9402 4.3750 3.3364 7.7435 3.0413 3.2138 2.9737 4.3418 6.3925 4.0211 1.7104 5.3446 2.3123 2.7866 6.6666 1.2972 5.2882 1.3205 4.1935 2.8726 1.5871 4.7751 3.0059 1.3658 1.2342 1.5625 1.9669 5.9567 1.3162 8.0201 1.7642 1.7240 2.0196 1.5340 2.1964 2.3681 2.1904 2.7336 1.1352 2.1729 2.0296 1.7779 1.4674 1.3628 1.3324 1.7744 1.2562 1.5676 2.8202 1.2283 1.2485 3.1669 1.0443 1.0571 1.0503 1.0447 1.6128 1.4590 1.0493 1.7332 2.2361 5.0052 6.5863 7.5614 6.6392 1.0369 1.0363 1.0364 1.0847 1.0850 1.0990 1.0992 1.0998 1.1001 1.0993 1.1007 1.0927 1.0892 1.0953 1.0954 1.0803 1.0762 0.0001 0.0010 0.0030 0.0107 0.0174 0.0187 0.0372 0.0299 0.0458 0.0412 0.0918 0.0345 0.0296 0.0696 0.0658 0.0819 0.1111 0.1994 0.2408 0.3338 0.2908 0.3563 0.3232 0.7715 0.3452 0.3826 0.4286 0.8023 1.2646 0.9584 0.4282 1.4004 0.6377 0.8053 1.9705 0.4104 1.7535 0.4850 1.6347 1.1868 0.6982 2.1337 1.3616 0.6651 0.6163 0.8205 1.0638 3.3657 0.7565 4.7438 1.0699 1.1681 1.3727 1.0896 1.6733 1.8249 1.7518 2.2244 0.9320 1.7899 1.8118 1.6338 1.4757 1.3777 1.3501 1.8465 1.3472 1.7521 3.1538 1.4075 1.4322 3.7335 1.3032 1.3322 1.3274 1.3249 2.0650 1.8707 1.3666 2.3231 3.0528 7.4394 10.0650 11.6836 10.6080 5.4162 5.4290 5.5252 5.8194 5.8467 6.1070 6.1496 6.1940 6.2165 6.2454 6.3263 6.3724 6.3605 6.5283 6.6020 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